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Compound Detail

CHEMBL328208

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Cc1nc2cc([C@@H]3C[C@@H]4O[C@]4(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL328208
Phase Preclinical
Structure Type MOL
InChI Key XZUDTPOTJAYSQI-OUMWUXIPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

514.7
MW (Da)
4.18
ALogP
8
HBA
2
HBD
114.2
PSA (Ų)
0.43
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H42N2O6
MW 514.66
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness 1.65

Activity Summary

IC50 2 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 IC50 9.85 9.85 0.1 1
KB
CHEMBL398
 IC50 9.42 9.42 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 IC50 = 0.14 nM 9.85 Concentration required to inhibit the growth of paclitaxel-sensitive human epide... 11133086
KB IC50 = 0.38 nM 9.42 Concentration required to inhibit the growth of paclitaxel-resistant human epide... 11133086

Literature References

PubMed DOI Target Context # Activities
11133086 10.1016/s0960-894x(00)00555-2 Sus scrofa 1
11133086 10.1016/s0960-894x(00)00555-2 KB 3-1 1
11133086 10.1016/s0960-894x(00)00555-2 KB 1

Data from ChEMBL 36 via Core Engine